Ligand |
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| Ligand Name: PCM-0103007 | ||
| Canonical SMILES: ClCC(=O)NCC#Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C11H10ClNO/c12-9-11(14)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2,(H,13,14) | ||
| HET Code: J5V | PubChem: 52908093 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H10ClNO | Mol. Weight: 207.04509 | logP: 1.3931 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 10.2 | 12.63 | Halomethyl Carbonyl |  |
Binding Affinity |
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